4-(1,3-benzodioxol-5-ylmethyl)-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine;4-[[4-chloro-3-[(1-methylcyclopropyl)sulfonylmethyl]phenyl]methyl]-N-[3,5-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine;4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine

C106H123Cl2F5N20O8S2 — CID 162040981

About 4-(1,3-benzodioxol-5-ylmethyl)-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine;4-[[4-chloro-3-[(1-methylcyclopropyl)sulfonylmethyl]phenyl]methyl]-N-[3,5-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine;4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine

4-(1,3-benzodioxol-5-ylmethyl)-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine;4-[[4-chloro-3-[(1-methylcyclopropyl)sulfonylmethyl]phenyl]methyl]-N-[3,5-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine;4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine (PubChem CID 162040981) has the molecular formula C106H123Cl2F5N20O8S2 and a molecular weight of 2035.31 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethyl)-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine;4-[[4-chloro-3-[(1-methylcyclopropyl)sulfonylmethyl]phenyl]methyl]-N-[3,5-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine;4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-(1,3-benzodioxol-5-ylmethyl)-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine;4-[[4-chloro-3-[(1-methylcyclopropyl)sulfonylmethyl]phenyl]methyl]-N-[3,5-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine;4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
• PubChem CID: 162040981
• Molecular Formula: C106H123Cl2F5N20O8S2
• Molecular Weight: 2035.31 g/mol
• Exact Mass: 2032.86
• IUPAC Name: 4-(1,3-benzodioxol-5-ylmethyl)-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine;4-[[4-chloro-3-[(1-methylcyclopropyl)sulfonylmethyl]phenyl]methyl]-N-[3,5-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine;4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
• SMILES: Cc1cnc(Nc2cc(F)c(N3CCN(C)CC3)c(F)c2)nc1Cc1ccc(Cl)c(CS(=O)(=O)C2(C)CC2)c1.Cc1cnc(Nc2ccc(N3CCN(C)CC3)c(C(F)(F)F)c2)nc1Cc1ccc(Cl)c(CS(=O)(=O)C(C)(C)C)c1.Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Cc1ccc2c(c1)OCCO2.Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C29H35ClF3N5O2S.C28H32ClF2N5O2S.C25H29N5O2.C24H27N5O2/c1-19-17-34-27(35-22-7-9-26(23(16-22)29(31,32)33)38-12-10-37(5)11-13-38)36-25(19)15-20-6-8-24(30)21(14-20)18-41(39,40)28(2,3)4;1-18-16-32-27(33-21-14-23(30)26(24(31)15-21)36-10-8-35(3)9-11-36)34-25(18)13-19-4-5-22(29)20(12-19)17-39(37,38)28(2)6-7-28;1-18-17-26-25(27-20-4-6-21(7-5-20)30-11-9-29(2)10-12-30)28-22(18)15-19-3-8-23-24(16-19)32-14-13-31-23;1-17-15-25-24(27-21(17)13-18-3-8-22-23(14-18)31-16-30-22)26-19-4-6-20(7-5-19)29-11-9-28(2)10-12-29/h6-9,14,16-17H,10-13,15,18H2,1-5H3,(H,34,35,36);4-5,12,14-16H,6-11,13,17H2,1-3H3,(H,32,33,34);3-8,16-17H,9-15H2,1-2H3,(H,26,27,28);3-8,14-15H,9-13,16H2,1-2H3,(H,25,26,27)
• InChIKey: YXGSUSNEULCLTL-UHFFFAOYSA-N
• XLogP: 18.77
• TPSA: 282.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 28
• Rotatable Bonds: 25
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2035.31
LogP ≤ 5	18.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine;4-[[4-chloro-3-[(1-methylcyclopropyl)sulfonylmethyl]phenyl]methyl]-N-[3,5-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine;4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine?

The IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine;4-[[4-chloro-3-[(1-methylcyclopropyl)sulfonylmethyl]phenyl]methyl]-N-[3,5-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine;4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine (CID 162040981) is 4-(1,3-benzodioxol-5-ylmethyl)-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine;4-[[4-chloro-3-[(1-methylcyclopropyl)sulfonylmethyl]phenyl]methyl]-N-[3,5-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine;4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine.

What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethyl)-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine;4-[[4-chloro-3-[(1-methylcyclopropyl)sulfonylmethyl]phenyl]methyl]-N-[3,5-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine;4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine?

The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethyl)-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine;4-[[4-chloro-3-[(1-methylcyclopropyl)sulfonylmethyl]phenyl]methyl]-N-[3,5-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine;4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine is Cc1cnc(Nc2cc(F)c(N3CCN(C)CC3)c(F)c2)nc1Cc1ccc(Cl)c(CS(=O)(=O)C2(C)CC2)c1.Cc1cnc(Nc2ccc(N3CCN(C)CC3)c(C(F)(F)F)c2)nc1Cc1ccc(Cl)c(CS(=O)(=O)C(C)(C)C)c1.Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Cc1ccc2c(c1)OCCO2.Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Cc1ccc2c(c1)OCO2.

What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethyl)-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine;4-[[4-chloro-3-[(1-methylcyclopropyl)sulfonylmethyl]phenyl]methyl]-N-[3,5-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine;4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine?

The InChIKey is YXGSUSNEULCLTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClF3N5O2S.C28H32ClF2N5O2S.C25H29N5O2.C24H27N5O2/c1-19-17-34-27(35-22-7-9-26(23(16-22)29(31,32)33)38-12-10-37(5)11-13-38)36-25(19)15-20-6-8-24(30)21(14-20)18-41(39,40)28(2,3)4;1-18-16-32-27(33-21-14-23(30)26(24(31)15-21)36-10-8-35(3)9-11-36)34-25(18)13-19-4-5-22(29)20(12-19)17-39(37,38)28(2)6-7-28;1-18-17-26-25(27-20-4-6-21(7-5-20)30-11-9-29(2)10-12-30)28-22(18)15-19-3-8-23-24(16-19)32-14-13-31-23;1-17-15-25-24(27-21(17)13-18-3-8-22-23(14-18)31-16-30-22)26-19-4-6-20(7-5-19)29-11-9-28(2)10-12-29/h6-9,14,16-17H,10-13,15,18H2,1-5H3,(H,34,35,36);4-5,12,14-16H,6-11,13,17H2,1-3H3,(H,32,33,34);3-8,16-17H,9-15H2,1-2H3,(H,26,27,28);3-8,14-15H,9-13,16H2,1-2H3,(H,25,26,27).

What are the key properties of 4-(1,3-benzodioxol-5-ylmethyl)-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine;4-[[4-chloro-3-[(1-methylcyclopropyl)sulfonylmethyl]phenyl]methyl]-N-[3,5-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine;4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine?

4-(1,3-benzodioxol-5-ylmethyl)-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine;4-[[4-chloro-3-[(1-methylcyclopropyl)sulfonylmethyl]phenyl]methyl]-N-[3,5-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine;4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine has a molecular weight of 2035.31 g/mol, XLogP of 18.77, 25 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1,3-benzodioxol-5-ylmethyl)-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine;4-[[4-chloro-3-[(1-methylcyclopropyl)sulfonylmethyl]phenyl]methyl]-N-[3,5-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine;4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 162040981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).